(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

C23H25NO9 — CID 66946941

IUPAC(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C23H25NO9/c1-14(30-23(29)33-18-7-5-4-6-8-18)13-24-19(22(27)28)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,27,28)/t14?,19-/m0/s1
InChIKeyYSTJXRBUXFMLOD-PKDNWHCCSA-N
MW459.45 g/mol
LogP2.73
Rot. Bonds10

About (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66946941) has the molecular formula C23H25NO9 and a molecular weight of 459.45 g/mol. Its IUPAC name is (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
PubChem CID66946941
Molecular FormulaC23H25NO9
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C23H25NO9/c1-14(30-23(29)33-18-7-5-4-6-8-18)13-24-19(22(27)28)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,27,28)/t14?,19-/m0/s1
InChIKeyYSTJXRBUXFMLOD-PKDNWHCCSA-N
XLogP2.73
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66948227
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66946101
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
CID 66945568
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (CID 66946941) is (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(C)=O.
What is the InChIKey of (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is YSTJXRBUXFMLOD-PKDNWHCCSA-N. The full InChI is InChI=1S/C23H25NO9/c1-14(30-23(29)33-18-7-5-4-6-8-18)13-24-19(22(27)28)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,27,28)/t14?,19-/m0/s1.
What are the key properties of (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 459.45 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66946941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).